Detailed information for compound 447584

Basic information

Technical information
  • TDR Targets ID: 447584
  • Name: N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperid in-4-yl]-3-methylsulfonylbenzamide
  • MW: 450.979 | Formula: C22H27ClN2O4S
  • H donors: 1 H acceptors: 3 LogP: 3.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(ccc1Cl)CN1CCC(CC1)NC(=O)c1cccc(c1)S(=O)(=O)C
  • InChi: 1S/C22H27ClN2O4S/c1-3-29-21-13-16(7-8-20(21)23)15-25-11-9-18(10-12-25)24-22(26)17-5-4-6-19(14-17)30(2,27)28/h4-8,13-14,18H,3,9-12,15H2,1-2H3,(H,24,26)
  • InChiKey: WAQMOZNGKRFENV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-[(4-chloro-3-ethoxy-phenyl)methyl]-4-piperidyl]-3-methylsulfonyl-benzamide
  • N-[1-[(4-chloro-3-ethoxyphenyl)methyl]-4-piperidinyl]-3-methylsulfonylbenzamide
  • N-[1-[(4-chloro-3-ethoxy-phenyl)methyl]piperidin-4-yl]-3-methylsulfonyl-benzamide
  • N-[1-(4-chloro-3-ethoxy-benzyl)-4-piperidyl]-3-mesyl-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens somatostatin receptor 5 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 5 364 aa 392 aa 19.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis prolyl endopeptidase 0.0295 0.1232 0.1207
Toxoplasma gondii prolyl endopeptidase 0.0295 0.1232 0.2118
Entamoeba histolytica fatty acid elongase, putative 0.0214 0.0841 1
Trichomonas vaginalis conserved hypothetical protein 0.018 0.0681 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0218 0.0861 0.0674
Loa Loa (eye worm) hypothetical protein 0.0295 0.1232 0.1232
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1644 0.7726 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.018 0.0681 0.0636
Echinococcus granulosus acylamino acid releasing enzyme 0.018 0.0681 0.0654
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0721 0.3281 1
Entamoeba histolytica fatty acid elongase, putative 0.0214 0.0841 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0721 0.3281 1
Brugia malayi prolyl oligopeptidase family protein 0.018 0.0681 0.0654
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0295 0.1232 0.1189
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.018 0.0681 1
Echinococcus multilocularis acylamino acid releasing enzyme 0.018 0.0681 0.0654
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1644 0.7726 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.2117 1 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0721 0.3281 0.3262
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.018 0.0681 0.0636
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0028 0.0028
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1644 0.7726 1
Mycobacterium tuberculosis Probable peptidase 0.0218 0.0861 0.0674
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0295 0.1232 0.1531
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0721 0.3281 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0721 0.3281 1
Brugia malayi hypothetical protein 0.054 0.2415 0.2393
Loa Loa (eye worm) prolyl oligopeptidase 0.018 0.0681 0.0681
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0218 0.0861 0.0693
Entamoeba histolytica fatty acid elongase, putative 0.0214 0.0841 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.1644 0.7726 0.5
Trypanosoma brucei oligopeptidase b 0.0218 0.0861 0.0693
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0218 0.0861 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0721 0.3281 0.3249
Entamoeba histolytica fatty acid elongase, putative 0.0214 0.0841 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.018 0.0681 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1644 0.7726 1
Brugia malayi prolyl oligopeptidase family protein 0.0721 0.3281 0.3262
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.2117 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0721 0.3281 1
Loa Loa (eye worm) hypothetical protein 0.054 0.2415 0.2415
Loa Loa (eye worm) hypothetical protein 0.018 0.0681 0.0681
Loa Loa (eye worm) hypothetical protein 0.018 0.0681 0.0681
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1644 0.7726 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0369 0.159 0.1567
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0218 0.0861 0.0693
Giardia lamblia Alanyl dipeptidyl peptidase 0.018 0.0681 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1644 0.7726 1
Brugia malayi prolyl oligopeptidase family protein 0.018 0.0681 0.0654
Echinococcus granulosus prolyl endopeptidase 0.0295 0.1232 0.1207
Echinococcus granulosus Dipeptidyl peptidase 9 0.0721 0.3281 0.3262
Trypanosoma brucei prolyl endopeptidase 0.0295 0.1232 0.2118
Trypanosoma cruzi prolyl endopeptidase 0.0295 0.1232 0.2118
Loa Loa (eye worm) prolyl oligopeptidase 0.2117 1 1
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0369 0.159 0.155
Entamoeba histolytica fatty acid elongase, putative 0.0214 0.0841 1
Trypanosoma cruzi oligopeptidase b 0.0218 0.0861 0.0693
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0721 0.3281 1
Trypanosoma cruzi oligopeptidase b 0.0218 0.0861 0.0693
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0218 0.0861 0.0693
Brugia malayi prolyl oligopeptidase family protein 0.0295 0.1232 0.1207
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0295 0.1232 0.1189
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.2117 1 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0218 0.0861 0.0693
Giardia lamblia Alanyl dipeptidyl peptidase 0.018 0.0681 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.2117 1 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1644 0.7726 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0369 0.159 0.1567

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 uM Binding affinity to human ERG channel ChEMBL. 18020391
IC50 (binding) = 1.3 uM Binding affinity to human ERG channel ChEMBL. 18020391
Ki (binding) = 0.06 uM Binding affinity to human SST5R ChEMBL. 18020391
Ki (binding) = 0.06 uM Binding affinity to human SST5R ChEMBL. 18020391
Ki (binding) > 5 uM Binding affinity to human histamine H1 receptor ChEMBL. 18020391
Ki (binding) > 5 uM Binding affinity to human histamine H1 receptor ChEMBL. 18020391

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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